Details of the Drug

General Information of Drug (ID: DMLPXNC)

Drug Name
Clorindione
Synonyms
Chlophenadione; Chlor-athrombon; Chlorindione; Chlorindionum; Clorindiona [INN-Spanish]; Clorindione; Clorindione [INN:BAN]; Clorindionum [INN-Latin]; Indaliton; M.G. 2552; 1,3-Indandione, 2-(p-chlorophenyl)-; 1146-99-2; 2-(4-CHLOROPHENYL)INDANE-1,3-DIONE; 2-(4-Chlorophenyl)-1H-indene-1,3(2H)-dione; 2-(4-Chlorophenyl)indan-1,3-dione; 2-(4-chlorophenyl)indene-1,3-dione; 2-(p-Chlorophenyl)-1,3-indandione; 2-(p-Chlorophenyl)indan-1,3-dione; BRN 2052412; CHEMBL278519; EINECS 214-553-2; G 25766; G-25766; UNII-541C7WS64R
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 256.68
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H9ClO2
IUPAC Name
2-(4-chlorophenyl)indene-1,3-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl
InChI
NJDUWAXIURWWLN-UHFFFAOYSA-N
InChIKey
1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
Cross-matching ID
PubChem CID
70846
ChEBI ID
CHEBI:135057
CAS Number
1146-99-2
DrugBank ID
DB13275
INTEDE ID
DR0359

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 CYP3A time-dependent inhibition risk assessment validated with 400 reference drugs. Drug Metab Dispos. 2011 Jun;39(6):1039-46.